N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline

C24H28FN5O3S — CID 46198830

IUPACN-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline
SMILESCCc1cnc(N2CCC(Oc3ccc(CNc4ccc(S(C)(=O)=O)cc4F)nc3)CC2)nc1
InChIInChI=1S/C24H28FN5O3S/c1-3-17-13-28-24(29-14-17)30-10-8-19(9-11-30)33-20-5-4-18(26-16-20)15-27-23-7-6-21(12-22(23)25)34(2,31)32/h4-7,12-14,16,19,27H,3,8-11,15H2,1-2H3
InChIKeyZTSUKJRZBNJSHN-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.64
Rot. Bonds8

About N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline

N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline (PubChem CID 46198830) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline
PubChem CID46198830
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC NameN-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline
SMILESCCc1cnc(N2CCC(Oc3ccc(CNc4ccc(S(C)(=O)=O)cc4F)nc3)CC2)nc1
InChIInChI=1S/C24H28FN5O3S/c1-3-17-13-28-24(29-14-17)30-10-8-19(9-11-30)33-20-5-4-18(26-16-20)15-27-23-7-6-21(12-22(23)25)34(2,31)32/h4-7,12-14,16,19,27H,3,8-11,15H2,1-2H3
InChIKeyZTSUKJRZBNJSHN-UHFFFAOYSA-N
XLogP3.64
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline?
The IUPAC name of N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline (CID 46198830) is N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline.
What is the SMILES notation for N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline?
The canonical SMILES for N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline is CCc1cnc(N2CCC(Oc3ccc(CNc4ccc(S(C)(=O)=O)cc4F)nc3)CC2)nc1.
What is the InChIKey of N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline?
The InChIKey is ZTSUKJRZBNJSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-3-17-13-28-24(29-14-17)30-10-8-19(9-11-30)33-20-5-4-18(26-16-20)15-27-23-7-6-21(12-22(23)25)34(2,31)32/h4-7,12-14,16,19,27H,3,8-11,15H2,1-2H3.
What are the key properties of N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline?
N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline has a molecular weight of 485.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline is sourced from PubChem (CID 46198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).